methyl (2R)-2-bromo-4-phenylbutanoate

C11H13BrO2 — CID 5325517

IUPACmethyl (2R)-2-bromo-4-phenylbutanoate
SMILESCOC(=O)[C@H](Br)CCc1ccccc1
InChIInChI=1S/C11H13BrO2/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m1/s1
InChIKeyUIZZMKUFGKXJNR-SNVBAGLBSA-N
MW257.13 g/mol
LogP2.56
Rot. Bonds4

About methyl (2R)-2-bromo-4-phenylbutanoate

methyl (2R)-2-bromo-4-phenylbutanoate (PubChem CID 5325517) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is methyl (2R)-2-bromo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-bromo-4-phenylbutanoate
PubChem CID5325517
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namemethyl (2R)-2-bromo-4-phenylbutanoate
SMILESCOC(=O)[C@H](Br)CCc1ccccc1
InChIInChI=1S/C11H13BrO2/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m1/s1
InChIKeyUIZZMKUFGKXJNR-SNVBAGLBSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (2R)-2-bromo-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-bromo-4-phenylbutanoate?
The IUPAC name of methyl (2R)-2-bromo-4-phenylbutanoate (CID 5325517) is methyl (2R)-2-bromo-4-phenylbutanoate.
What is the SMILES notation for methyl (2R)-2-bromo-4-phenylbutanoate?
The canonical SMILES for methyl (2R)-2-bromo-4-phenylbutanoate is COC(=O)[C@H](Br)CCc1ccccc1.
What is the InChIKey of methyl (2R)-2-bromo-4-phenylbutanoate?
The InChIKey is UIZZMKUFGKXJNR-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-14-11(13)10(12)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-bromo-4-phenylbutanoate?
methyl (2R)-2-bromo-4-phenylbutanoate has a molecular weight of 257.13 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-bromo-4-phenylbutanoate is sourced from PubChem (CID 5325517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).